First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine.

Jin Tian,Tingting Liu,Meiling Zhang,Jing Wang,Cairong Zhang,Yuhong Chen

doi:10.3390/molecules24020284

Abstract

The reaction process between gauche- and trans-structure ethylenediamine (EDA) and fluorinated graphene (CF) was studied based on density functional theory (DFT). Firstly, the reaction between the most stable gauche-structure EDA and CF was discussed. Some of the reaction results were verified in experiment, but the overall reaction energy barrier was higher. Then, the reaction between the trans-structured EDA and CF was simulated, which concluded that CF is reduced in the main reaction channel and HF is generated at the same time. In this reaction process, the reaction energy barrier is as low as 0.81 eV, which indicates that the reaction may occur spontaneously under natural conditions The Mulliken charge population analysis and the calculation of bond energy prove that the NH bond is more stable than CH and that the H atoms in the CH2 of trans-structure EDA more easily react with CF.

Highlights

Graphene is a popular two-dimensional material, where the carbon atoms are bonded by sp2 hybrid orbitals [1,2]
Paths of the ethylenediamine molecule and fluorinated graphene are mainly studied: one in which the F on the CF surface is attacked by the H in the NH2, the second in which
F atom on the surface of the fluorinated graphene, and graphene the third in are mainly which the atoms in the in the ethylenediamine simultaneously attack the atom on in which the studied: one in which the F on the CF surface is attacked by the H in the NH2, the Fsecond the fluorinated graphene

Summary

Introduction

Graphene is a popular two-dimensional material, where the carbon atoms are bonded by sp hybrid orbitals [1,2]. The special structure of graphene means it has excellent electrical conductivity [3], large specific surface area [4], and high tensile strength [5]. The large-scale preparation of monolayer graphene is still a challenge. The method for preparing graphene by reducing oxide graphene has the characteristics of low cost and high yield, which is suitable for its large-scale production and is favored by scientists [11,12]. There are many kinds of oxygen-containing groups in graphene oxide, which necessitates the use of various reducing agents to reduce them. The graphene oxide sheets are prone to agglomeration with the decrease of oxygen-containing groups [15], which affect the excellent physical and chemical properties of graphene itself

Methods

Results

Conclusion